N-(2H-1,3-benzodioxol-5-yl)-7-(3-methoxypropanamido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 713526
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)CCOC)c2)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O5/c1-27-9-7-20(25)22-16-3-2-14-6-8-24(12-15(14)10-16)21(26)23-17-4-5-18-19(11-17)29-13-28-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: NBCUHKINPYAANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-7-(3-methoxypropanamido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-7-(3-methoxypropanamido)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-7-[(3-methoxypropanoyl)amino]-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.341036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0129595
• LogD (pH = 7.4): 2.012959
• Log P: 2.0129595
• Molar Refractivity: 109.096 cm^3
• Polarizability: 40.646606 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -4.5
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 4